N-ethyl-6-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 541288
• 分子式: C20H17FN4OS
• 平均质量: 380.4385832
• 单一同位素质量: 380.1107104
• SMILES: n12c(C(=O)N(Cc3ccncc3)CC)csc1nc(c2)c1ccc(cc1)F
• Canonical SMILES: CCN(C(=O)c1csc2n1cc(n2)c1ccc(cc1)F)Cc1ccncc1
• InChI: InChI=1S/C20H17FN4OS/c1-2-24(11-14-7-9-22-10-8-14)19(26)18-13-27-20-23-17(12-25(18)20)15-3-5-16(21)6-4-15/h3-10,12-13H,2,11H2,1H3
• InChIKey: IMEMSYHJOXDPLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-ethyl-6-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-ethyl-6-(4-fluorophenyl)-N-(4-pyridinylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9394283
• LogD (pH = 7.4): 3.0489907
• Log P: 3.0506306
• 摩尔折射率: 114.4466 cm^3
• 极化性: 39.636242 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.9
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4